CID 3613522

2-(4-bromo-3-methylphenyl)acetic acid

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=C(C=CC(=C1)CC(=O)O)Br
InChI
InChI=1S/C9H9BrO2/c1-6-4-7(5-9(11)12)2-3-8(6)10/h2-4H,5H2,1H3,(H,11,12)
InChIKey
LHFFNLRLDVODNC-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

83
Patents

227.97859 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.9
[M+Na]+ 250.96781 142.3
[M+NH4]+ 246.01241 143.5
[M+K]+ 266.94175 142.7
[M-H]- 226.97131 138.9
[M+Na-2H]- 248.95326 142.0
[M]+ 227.97804 138.1
[M]- 227.97914 138.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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